N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene

C25H39N3 — CID 145373708

IUPACN,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene
SMILESC=CC.CN.Cc1ccc(N(C)CC2CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2.C3H6.CH5N/c1-17-4-8-20(9-5-17)22(3)16-19-12-14-23(15-13-19)21-10-6-18(2)7-11-21;1-3-2;1-2/h4-11,19H,12-16H2,1-3H3;3H,1H2,2H3;2H2,1H3
InChIKeyHSJSQPBZKMODKX-UHFFFAOYSA-N
MW381.61 g/mol
LogP5.42
Rot. Bonds4

About N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene

N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene (PubChem CID 145373708) has the molecular formula C25H39N3 and a molecular weight of 381.61 g/mol. Its IUPAC name is N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene.

Molecular Properties

Compound NameN,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene
PubChem CID145373708
Molecular FormulaC25H39N3
Molecular Weight381.61 g/mol
Exact Mass381.31
IUPAC NameN,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene
SMILESC=CC.CN.Cc1ccc(N(C)CC2CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2.C3H6.CH5N/c1-17-4-8-20(9-5-17)22(3)16-19-12-14-23(15-13-19)21-10-6-18(2)7-11-21;1-3-2;1-2/h4-11,19H,12-16H2,1-3H3;3H,1H2,2H3;2H2,1H3
InChIKeyHSJSQPBZKMODKX-UHFFFAOYSA-N
XLogP5.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
4-[4-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]aniline
CID 89182130
4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane
CID 144968745
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
CID 117003604
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
4-(1-aminoethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63236717
N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]acetamide
CID 171576658
N,4-dimethyl-N-[(2-methylpiperidin-4-yl)methyl]aniline
CID 106741023

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene?
The IUPAC name of N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene (CID 145373708) is N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene.
What is the SMILES notation for N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene?
The canonical SMILES for N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene is C=CC.CN.Cc1ccc(N(C)CC2CCN(c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene?
The InChIKey is HSJSQPBZKMODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C3H6.CH5N/c1-17-4-8-20(9-5-17)22(3)16-19-12-14-23(15-13-19)21-10-6-18(2)7-11-21;1-3-2;1-2/h4-11,19H,12-16H2,1-3H3;3H,1H2,2H3;2H2,1H3.
What are the key properties of N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene?
N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene has a molecular weight of 381.61 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene is sourced from PubChem (CID 145373708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).